Information card for entry 4518862

Structure parameters

• Formula: C58 H105 K Mn N O15 P2
• Calculated formula: C58 H105 K Mn N O15 P2
• Title of publication: Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst
• Authors of publication: Schlenker, Kevin; Christensen, Elizabeth G.; Zhanserkeev, Asylbek A.; McDonald, Gabriel R.; Yang, Emily L.; Lutz, Kevin T.; Steele, Ryan P.; VanderLinden, Ryan T.; Saouma, Caroline T.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 8358 - 8369
• a: 40.52 ± 0.005 Å
• b: 11.0361 ± 0.0012 Å
• c: 29.824 ± 0.003 Å
• α: 90°
• β: 99.137 ± 0.003°
• γ: 90°
• Cell volume: 13168 ± 3 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No